(1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C44H62O6 — CID 140539125

About (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 140539125) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• PubChem CID: 140539125
• Molecular Formula: C44H62O6
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.45
• IUPAC Name: (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• SMILES: C=C1CC[C@H](COOCc2ccccc2)C/C1=C/C(O)C1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)OCOCc3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C44H62O6/c1-32-19-21-37(30-50-49-29-36-16-11-8-12-17-36)26-38(32)27-41(45)44(46)25-13-24-43(6)39(22-23-40(43)44)33(2)18-20-34(3)42(4,5)48-31-47-28-35-14-9-7-10-15-35/h7-12,14-18,20,27,33-34,37,39-41,45-46H,1,13,19,21-26,28-31H2,2-6H3/b20-18+,38-27-/t33-,34+,37+,39-,40-,41?,43-,44?/m1/s1
• InChIKey: SZRVIQRFFGDAMB-CAMMHGELSA-N
• XLogP: 9.52
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The IUPAC name of (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 140539125) is (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

What is the SMILES notation for (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The canonical SMILES for (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is C=C1CC[C@H](COOCc2ccccc2)C/C1=C/C(O)C1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)OCOCc3ccccc3)CC[C@@H]12.

What is the InChIKey of (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The InChIKey is SZRVIQRFFGDAMB-CAMMHGELSA-N. The full InChI is InChI=1S/C44H62O6/c1-32-19-21-37(30-50-49-29-36-16-11-8-12-17-36)26-38(32)27-41(45)44(46)25-13-24-43(6)39(22-23-40(43)44)33(2)18-20-34(3)42(4,5)48-31-47-28-35-14-9-7-10-15-35/h7-12,14-18,20,27,33-34,37,39-41,45-46H,1,13,19,21-26,28-31H2,2-6H3/b20-18+,38-27-/t33-,34+,37+,39-,40-,41?,43-,44?/m1/s1.

What are the key properties of (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

(1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 686.97 g/mol, XLogP of 9.52, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-4-[(2Z)-2-[(5S)-5-(benzylperoxymethyl)-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5S)-5,6-dimethyl-6-(phenylmethoxymethoxy)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 140539125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).